# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 09:00:32 2021
#   Inital geometry file: a 113 line input string
#   Ligand name: 4-({4-amino-6-[(1H-indol-5-yl)oxy]-1,3,5-triazin-2-yl}amino)benzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nc(Oc3ccc4[nH]ccc4c3)n1
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 V4D  V4D  4-({4-amino-6-[(1H-indol-5-yl)oxy]-1,3,5-triazin-2-yl}amino)benzene-1-sulfonamide  ligand  43  28  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_V4D
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 V4D  C4   C  CR16  0  -0.202  37.0964  -13.6687  78.2106
 V4D  C5   C  CR6   0  -0.234  38.2278  -14.4177  77.9147
 V4D  C6   C  CR16  0  -0.225  38.1212  -15.5752  77.1562
 V4D  N1   N  N     0  -0.514  32.3944  -15.9516  75.8118
 V4D  C7   C  CR16  0  -0.343  36.8834  -15.9681  76.6897
 V4D  C8   C  CR6   0   0.608  31.7778  -13.6392  76.9151
 V4D  C9   C  CR6   0   0.348  30.2709  -11.9104  77.4061
 V4D  C10  C  CR16  0  -0.330  29.9539  -11.1464  76.2756
 V4D  C11  C  CR16  0  -0.302  28.7265  -10.5240  76.1780
 V4D  C12  C  CR56  0   0.348  27.8308  -10.6872  77.2331
 V4D  N3   N  NC2   0  -0.887  40.0275  -12.5047  77.6656
 V4D  C13  C  CR15  0  -0.022  26.0819  -10.6238  78.6099
 V4D  C14  C  CR15  0  -0.419  27.0133  -11.3991  79.2404
 V4D  C15  C  CR56  0   0.055  28.1484  -11.4558  78.3761
 V4D  N4   N  N     0  -0.513  33.0413  -14.0228  77.0140
 V4D  C    C  CR6   0   0.579  31.1581  -15.4555  75.7888
 V4D  O    O  OS    0  -0.671  39.6713  -13.4782  79.9168
 V4D  C1   C  CR6   0   0.626  33.2880  -15.1920  76.4356
 V4D  C16  C  CR16  0  -0.405  29.3997  -12.0797  78.4553
 V4D  C2   C  CR6   0   0.385  35.7344  -15.2173  76.9674
 V4D  C3   C  CR16  0  -0.297  35.8555  -14.0574  77.7432
 V4D  N5   N  NR15  0  -0.677  26.5698  -10.1976  77.4095
 V4D  N6   N  N     0  -0.503  30.7961  -14.2809  76.3343
 V4D  O1   O  OS    0  -0.656  40.7683  -14.9323  78.2063
 V4D  S    S  S     0   1.360  39.7941  -13.8962  78.5269
 V4D  H1   H  HCR6  0   0.284  37.1684  -12.7684  78.8068
 V4D  H2   H  HCR6  0   0.284  38.9906  -16.1731  76.9205
 V4D  H3   H  HCR6  0   0.284  36.8063  -16.8701  76.0948
 V4D  H4   H  HNH1  0   0.417  34.6200  -16.5787  75.9503
 V4D  H5   H  HCR6  0   0.267  30.6805  -11.0417  75.4801
 V4D  H6   H  HCR6  0   0.267  28.4751   -9.9297  75.3091
 V4D  H7   H  HNC2  0   0.417  40.7483  -11.9245  78.0849
 V4D  H8   H  HNC2  0   0.414  40.2421  -12.6795  76.6892
 V4D  H9   H  HCR5  0   0.284  25.0926  -10.3386  78.9290
 V4D  H10  H  HCR5  0   0.250  26.9019  -11.8716  80.2029
 V4D  H11  H  HNH2  0   0.409  30.4235  -17.0479  74.7575
 V4D  H12  H  HNH2  0   0.409  29.2647  -15.8228  75.1461
 V4D  H13  H  HCR6  0   0.261  29.6782  -12.6748  79.3164
 V4D  H14  H  HCR6  0   0.300  34.9890  -13.4628  77.9783
 V4D  H15  H  HNR5  0   0.412  26.0757   -9.6052  76.7635
 V4D  N2   N  NH1   0  -0.767  34.5475  -15.7024  76.4469
 V4D  O2   O  O2    0  -0.495  31.5412  -12.4629  77.4910
 V4D  N    N  NH2   0  -0.808  30.2085  -16.1653  75.1872

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 V4D  N    C    single    1.329  0.020  1.329
 V4D  C    N1   aromatic  1.332  0.020  1.332
 V4D  C    N6   aromatic  1.345  0.020  1.345
 V4D  N1   C1   aromatic  1.328  0.020  1.328
 V4D  C11  C10  aromatic  1.380  0.020  1.380
 V4D  C11  C12  aromatic  1.394  0.020  1.394
 V4D  N6   C8   aromatic  1.309  0.020  1.309
 V4D  C10  C9   aromatic  1.401  0.020  1.401
 V4D  N2   C1   single    1.359  0.020  1.359
 V4D  N2   C2   single    1.384  0.020  1.384
 V4D  C1   N4   aromatic  1.328  0.020  1.328
 V4D  C7   C2   aromatic  1.400  0.020  1.400
 V4D  C7   C6   aromatic  1.380  0.020  1.380
 V4D  C8   N4   aromatic  1.324  0.020  1.324
 V4D  C8   O2   single    1.331  0.020  1.331
 V4D  C2   C3   aromatic  1.401  0.020  1.401
 V4D  C6   C5   aromatic  1.388  0.020  1.388
 V4D  C12  N5   aromatic  1.364  0.020  1.364
 V4D  C12  C15  aromatic  1.414  0.020  1.414
 V4D  C9   O2   single    1.388  0.020  1.388
 V4D  C9   C16  aromatic  1.374  0.020  1.374
 V4D  N5   C13  aromatic  1.364  0.020  1.364
 V4D  C3   C4   aromatic  1.382  0.020  1.382
 V4D  C5   C4   aromatic  1.389  0.020  1.389
 V4D  C5   S    single    1.761  0.020  1.761
 V4D  N3   S    single    1.653  0.020  1.653
 V4D  O1   S    double    1.458  0.020  1.458
 V4D  C15  C16  aromatic  1.400  0.020  1.400
 V4D  C15  C14  aromatic  1.428  0.020  1.428
 V4D  S    O    double    1.457  0.020  1.457
 V4D  C13  C14  aromatic  1.366  0.020  1.366
 V4D  C4   H1   single    0.930  0.020  1.080
 V4D  C6   H2   single    0.930  0.020  1.080
 V4D  C7   H3   single    0.930  0.020  1.080
 V4D  N2   H4   single    0.860  0.020  1.020
 V4D  C10  H5   single    0.930  0.020  1.080
 V4D  C11  H6   single    0.930  0.020  1.080
 V4D  N3   H7   single    0.890  0.020  1.040
 V4D  N3   H8   single    0.890  0.020  1.040
 V4D  C13  H9   single    0.930  0.020  1.080
 V4D  C14  H10  single    0.930  0.020  1.080
 V4D  N    H11  single    0.860  0.020  1.020
 V4D  N    H12  single    0.860  0.020  1.020
 V4D  C16  H13  single    0.930  0.020  1.080
 V4D  C3   H14  single    0.930  0.020  1.080
 V4D  N5   H15  single    0.860  0.020  1.020

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 V4D  H1   C4   C3   118.69  3.000
 V4D  H1   C4   C5   120.79  3.000
 V4D  C3   C4   C5   120.52  3.000
 V4D  S    C5   C6   120.35  3.000
 V4D  S    C5   C4   119.40  3.000
 V4D  C6   C5   C4   120.24  3.000
 V4D  H2   C6   C7   119.35  3.000
 V4D  H2   C6   C5   121.24  3.000
 V4D  C7   C6   C5   119.41  3.000
 V4D  C1   N1   C    114.80  3.000
 V4D  H3   C7   C2   119.80  3.000
 V4D  H3   C7   C6   119.12  3.000
 V4D  C2   C7   C6   121.08  3.000
 V4D  O2   C8   N6   119.47  3.000
 V4D  O2   C8   N4   113.16  3.000
 V4D  N6   C8   N4   127.36  3.000
 V4D  O2   C9   C16  118.98  3.000
 V4D  C16  C9   C10  122.68  3.000
 V4D  O2   C9   C10  118.27  3.000
 V4D  H5   C10  C11  120.10  3.000
 V4D  H5   C10  C9   119.60  3.000
 V4D  C11  C10  C9   120.29  3.000
 V4D  H6   C11  C12  121.52  3.000
 V4D  H6   C11  C10  120.74  3.000
 V4D  C12  C11  C10  117.74  3.000
 V4D  N5   C12  C15  107.36  3.000
 V4D  C15  C12  C11  122.10  3.000
 V4D  N5   C12  C11  130.54  3.000
 V4D  H8   N3   H7   110.21  3.000
 V4D  H8   N3   S    112.71  3.000
 V4D  H7   N3   S    111.47  3.000
 V4D  H9   C13  N5   120.41  3.000
 V4D  H9   C13  C14  129.74  3.000
 V4D  N5   C13  C14  109.85  3.000
 V4D  H10  C14  C15  127.24  3.000
 V4D  H10  C14  C13  126.18  3.000
 V4D  C15  C14  C13  106.57  3.000
 V4D  C16  C15  C14  133.93  3.000
 V4D  C14  C15  C12  106.81  3.000
 V4D  C16  C15  C12  119.26  3.000
 V4D  C1   N4   C8   113.58  3.000
 V4D  N6   C    N    117.23  3.000
 V4D  N6   C    N1   124.62  3.000
 V4D  N    C    N1   118.15  3.000
 V4D  N4   C1   N2   119.96  3.000
 V4D  N4   C1   N1   125.67  3.000
 V4D  N2   C1   N1   114.37  3.000
 V4D  H13  C16  C15  121.30  3.000
 V4D  H13  C16  C9   120.78  3.000
 V4D  C15  C16  C9   117.93  3.000
 V4D  C3   C2   N2   124.94  3.000
 V4D  C3   C2   C7   118.87  3.000
 V4D  N2   C2   C7   116.18  3.000
 V4D  H14  C3   C2   120.58  3.000
 V4D  H14  C3   C4   119.56  3.000
 V4D  C2   C3   C4   119.86  3.000
 V4D  H15  N5   C13  124.98  3.000
 V4D  H15  N5   C12  125.61  3.000
 V4D  C13  N5   C12  109.41  3.000
 V4D  C    N6   C8   113.97  3.000
 V4D  O1   S    O    118.04  3.000
 V4D  O    S    N3   105.51  3.000
 V4D  O1   S    N3   112.91  3.000
 V4D  O    S    C5   109.99  3.000
 V4D  O1   S    C5   107.91  3.000
 V4D  N3   S    C5   101.17  3.000
 V4D  H4   N2   C2   115.32  3.000
 V4D  H4   N2   C1   112.85  3.000
 V4D  C2   N2   C1   131.79  3.000
 V4D  C9   O2   C8   119.22  3.000
 V4D  H12  N    H11  118.87  3.000
 V4D  H12  N    C    120.49  3.000
 V4D  H11  N    C    120.64  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 V4D  CONST_01  C7   C2   C3   C4      0.00   0.0  0
 V4D  CONST_02  C7   C6   C5   C4      0.00   0.0  0
 V4D  CONST_03  C2   C7   C6   C5      0.00   0.0  0
 V4D  CONST_04  C2   C3   C4   C5      0.00   0.0  0
 V4D  CONST_05  C3   C2   C7   C6      0.00   0.0  0
 V4D  CONST_06  C3   C4   C5   C6      0.00   0.0  0
 V4D  CONST_07  C8   N6   C    N1      0.00   0.0  0
 V4D  CONST_08  C8   N4   C1   N1      0.00   0.0  0
 V4D  CONST_09  C12  C11  C10  C9      0.00   0.0  0
 V4D  CONST_10  C12  C15  C16  C9      0.00   0.0  0
 V4D  CONST_11  C14  C15  C16  C9    180.00   0.0  0
 V4D  CONST_12  N5   C12  C11  C10   180.00   0.0  0
 V4D  CONST_13  C15  C12  C11  C10     0.00   0.0  0
 V4D  CONST_14  C15  C16  C9   C10     0.00   0.0  0
 V4D  CONST_15  C16  C9   C10  C11     0.00   0.0  0
 V4D  CONST_16  C13  N5   C12  C11   180.00   0.0  0
 V4D  CONST_17  C16  C15  C12  C11     0.00   0.0  0
 V4D  CONST_18  C14  C15  C12  C11   180.00   0.0  0
 V4D  CONST_19  C14  C13  N5   C12     0.00   0.0  0
 V4D  CONST_20  C13  C14  C15  C12     0.00   0.0  0
 V4D  CONST_21  C15  C12  N5   C13     0.00   0.0  0
 V4D  CONST_22  C16  C15  C14  C13   180.00   0.0  0
 V4D  CONST_23  N5   C12  C15  C14     0.00   0.0  0
 V4D  CONST_24  N5   C13  C14  C15     0.00   0.0  0
 V4D  CONST_25  C    N1   C1   N4      0.00   0.0  0
 V4D  CONST_26  C    N6   C8   N4      0.00   0.0  0
 V4D  CONST_27  N6   C    N1   C1      0.00   0.0  0
 V4D  CONST_28  N6   C8   N4   C1      0.00   0.0  0
 V4D  CONST_29  N5   C12  C15  C16   180.00   0.0  0
 V4D  CONST_30  N2   C2   C3   C4    180.00   0.0  0
 V4D  CONST_31  N2   C2   C7   C6    180.00   0.0  0
 V4D  CONST_32  S    C5   C6   C7    180.00   0.0  0
 V4D  CONST_33  N    C    N6   C8    180.00   0.0  0
 V4D  CONST_34  N2   C1   N4   C8    180.00   0.0  0
 V4D  CONST_35  C    N1   C1   N2    180.00   0.0  0
 V4D  CONST_36  O2   C9   C10  C11   180.00   0.0  0
 V4D  CONST_37  O2   C9   C16  C15   180.00   0.0  0
 V4D  CONST_38  C1   N1   C    N     180.00   0.0  0
 V4D  CONST_39  O2   C8   N6   C     180.00   0.0  0
 V4D  CONST_40  O2   C8   N4   C1    180.00   0.0  0
 V4D  CONST_41  S    C5   C4   C3    180.00   0.0  0
 V4D  CONST_42  H2   C6   C5   C4    180.00   0.0  0
 V4D  CONST_43  H3   C7   C6   C5    180.00   0.0  0
 V4D  CONST_44  H14  C3   C4   C5    180.00   0.0  0
 V4D  CONST_45  H1   C4   C5   C6    180.00   0.0  0
 V4D  CONST_46  H6   C11  C10  C9    180.00   0.0  0
 V4D  CONST_47  H13  C16  C9   C10   180.00   0.0  0
 V4D  CONST_48  H15  N5   C12  C11     0.00   0.0  0
 V4D  CONST_49  H5   C10  C11  C12   180.00   0.0  0
 V4D  CONST_50  H9   C13  N5   C12   180.00   0.0  0
 V4D  CONST_51  H10  C14  C15  C12   180.00   0.0  0
 V4D  CONST_52  H11  N    C    N1      0.00   0.0  0
 V4D  CONST_53  H12  N    C    N1    180.00   0.0  0
 V4D  Var_01    C2   N2   C1   N1    179.03  30.0  2
 V4D  Var_02    C1   N2   C2   C7   -174.56  30.0  2
 V4D  Var_03    C10  C9   O2   C8    -85.66  30.0  2
 V4D  Var_04    N6   C8   O2   C9     -3.14  30.0  1
 V4D  Var_05    N3   S    C5   C4    -67.79  30.0  2
 V4D  Var_06    H7   N3   S    C5    162.97  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 V4D  plan-1  C4   0.020
 V4D  plan-1  C5   0.020
 V4D  plan-1  C6   0.020
 V4D  plan-1  C7   0.020
 V4D  plan-1  C2   0.020
 V4D  plan-1  C3   0.020
 V4D  plan-1  S    0.020
 V4D  plan-1  H1   0.020
 V4D  plan-1  H2   0.020
 V4D  plan-1  H3   0.020
 V4D  plan-1  H14  0.020
 V4D  plan-1  N2   0.020
 V4D  plan-2  N1   0.020
 V4D  plan-2  C8   0.020
 V4D  plan-2  N4   0.020
 V4D  plan-2  C    0.020
 V4D  plan-2  C1   0.020
 V4D  plan-2  N6   0.020
 V4D  plan-2  N2   0.020
 V4D  plan-2  O2   0.020
 V4D  plan-2  N    0.020
 V4D  plan-3  C9   0.020
 V4D  plan-3  C10  0.020
 V4D  plan-3  C11  0.020
 V4D  plan-3  C12  0.020
 V4D  plan-3  C13  0.020
 V4D  plan-3  C14  0.020
 V4D  plan-3  C15  0.020
 V4D  plan-3  C16  0.020
 V4D  plan-3  N5   0.020
 V4D  plan-3  H5   0.020
 V4D  plan-3  H6   0.020
 V4D  plan-3  H9   0.020
 V4D  plan-3  H10  0.020
 V4D  plan-3  H13  0.020
 V4D  plan-3  H15  0.020
 V4D  plan-3  O2   0.020
 V4D  plan-4  C    0.020
 V4D  plan-4  H11  0.020
 V4D  plan-4  H12  0.020
 V4D  plan-4  N    0.020

